CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1196 (293)

Formula C₁₁H₁₆N₆O₄

MW 296.29

InChIKey UZWXAPMSNDKDNK-DXMPFREMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -1.2841

PSA 151.57

MR 71.9795

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.95807

PM7_Total_Energy_ev -3864.27033

PM7_Electronic_Energy_ev -27686.30486

PM7_Dipole_Debye 3.55413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 288.25

PM7_COSMO_Volue_cubic_ang 322.44

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.2052919905771495

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)NC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC)nc2N

InChI 1/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/f/h13H,12H2

InChI_3D 1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,11,1,8,2,6,7,4,3,9,5,16,17,12,14,13,15,21,19,20,18/F:m/rA:37cCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s5s10;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s17;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates ChEBI1196

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1196.sdf

Formula	C₁₁H₁₆N₆O₄
MW	296.29
InChIKey	UZWXAPMSNDKDNK-DXMPFREMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-1.2841
PSA	151.57
MR	71.9795
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.95807
PM7_Total_Energy_ev	-3864.27033
PM7_Electronic_Energy_ev	-27686.30486
PM7_Dipole_Debye	3.55413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	288.25
PM7_COSMO_Volue_cubic_ang	322.44
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.2052919905771495
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-amino-2-(methylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)NC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC)nc2N
InChI	1/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/f/h13H,12H2
InChI_3D	1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,11,1,8,2,6,7,4,3,9,5,16,17,12,14,13,15,21,19,20,18/F:m/rA:37cCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s5s10;s8s9;s6;s7;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s17;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	ChEBI1196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1196.sdf